The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code
Journal Article
·
· AIP Conference Proceedings
- Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States)
- Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken (Germany)
- Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l'Adour, 64000 Pau (France)
- Departimeno di Chimica, IFM, Università di Torino and NIS - Nanostructure Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy)
- Departimento di Scienze e Tecnologie Avanzati, Università del Piemonte Orientale, Viale T. Michel 11, 15121 Alessandria (Italy)
An implementation of the vector potential approach (VPA) for treating the response of infinite periodic systems to static and dynamic electric fields has been initiated within the CRYSTAL code. The VPA method is based on the solution of a time-dependent Hartree-Fock or Kohn-Sham equation for the crystal orbitals wherein the usual scalar potential, that describes interaction with the field, is replaced by the vector potential. This equation may be solved either by perturbation theory or by finite field methods. With some modification all the computational procedures of molecular ab initio quantum chemistry can be adapted for periodic systems. Accessible properties include the linear and nonlinear responses of both the nuclei and the electrons. The programming of static field pure electronic (hyper)polarizabilities has been successfully tested. Dynamic electronic (hyper)polarizabilities, as well as infrared and Raman intensities, are in progress while the addition of finite fields for calculation of vibrational (hyper)polarizabilities, through nuclear relaxation procedures, will begin shortly.
- OSTI ID:
- 22390884
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1642; ISSN 0094-243X; ISSN APCPCS
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice
Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory
Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory
Journal Article
·
Sat Jun 14 00:00:00 EDT 2014
· Journal of Chemical Physics
·
OSTI ID:22420104
Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory
Journal Article
·
Mon Jul 20 20:00:00 EDT 2020
· Journal of Chemical Theory and Computation
·
OSTI ID:1712685
Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory
Journal Article
·
Tue Sep 01 00:00:00 EDT 1992
· Physical Review A. General Physics; (United States)
·
OSTI ID:7082498